MMsINC Database Search


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MMsINC code: MMs02260457

Type: Neutral
Formula: C₂₁H₁₆N₂O₆

SMILES:

O1CC2=C(C=C3N(Cc4c3nc3c(c4)cc4OCOc4c3)C2=O)C(O)(CC)C1=O

InChI:

InChI=1/C21H16N2O6/c1-2-21(26)13-5-15-18-11(7-23(15)19(24)12(13)8-27-20(21)25)3-10-4-16-17(29-9-28-16)6-14(10)22-18/h3-6,26H,2,7-9H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.215 kcal/mol

Physical Properties
Molecular Weight: 392.367 g/mol	logS: -4.37264	SlogP: 1.9211	Reactive groups: 0

Topological Properties
Globularity: 0.0261508	Sterimol/B1: 2.13355	Sterimol/B2: 2.46021	Sterimol/B3: 4.05015
Sterimol/B4: 8.08486	Sterimol/L: 17.5285

Surface and Volume Properties
Accessible surface: 596.071	Positive charged surface: 372.651	Negative charged surface: 217.749	Volume: 335
Hydrophobic surface: 360.87	Hydrophilic surface: 235.201

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.